Materials Data on NaMn4O8 by Materials Project

doi:10.17188/1752719

Title: Materials Data on NaMn4O8 by Materials Project

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Abstract

NaMn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.40 Å) and four longer (2.53 Å) Na–O bond lengths. There are three inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.18 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to onemore » Na1+ and three Mn+3.75+ atoms.« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1016155

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NaMn4O8; Mn-Na-O

OSTI Identifier:: 1752719

DOI:: https://doi.org/10.17188/1752719

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                    The Materials Project. Materials Data on NaMn4O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752719.

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                    The Materials Project. Materials Data on NaMn4O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752719

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                    The Materials Project. 2020.  
"Materials Data on NaMn4O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752719.  https://www.osti.gov/servlets/purl/1752719. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1752719,

  title        = {Materials Data on NaMn4O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.40 Å) and four longer (2.53 Å) Na–O bond lengths. There are three inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.18 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.75+ atoms.},

  doi          = {10.17188/1752719},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1752719

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